823372aa89
Align Python API version with the upstream C
2022-03-07 14:39:06 +01:00
de9c8fad1f
Run CI workflows on each GitHub release
2022-03-07 14:34:23 +01:00
f9908b21a0
Update ChangeLog
2022-03-07 14:18:29 +01:00
3a64c62c5f
Merge branch 'master' of github.com:TREX-CoE/trexio
2022-03-07 14:15:52 +01:00
0e75cb42b5
Add support for Python with statement
...
(see PEP 343 for more details)
2022-03-07 14:12:31 +01:00
7a2a60f347
Use trexio int types in Fortran tests
2022-03-07 12:48:13 +01:00
dfad23d362
Merge pull request #86 from TREX-CoE/pseudo
...
Pseudo
2022-03-02 22:54:46 +01:00
eaeeee5e13
Update ECP in MO basis also.
2022-02-23 18:51:57 +01:00
f0fca363b4
Updated changelog
2022-02-23 18:42:42 +01:00
b1d6744c5b
Merge branch 'master' into pseudo
2022-02-23 18:41:05 +01:00
73d24e6def
Merged pseudo
2022-02-23 18:40:55 +01:00
2da232d6d2
Revert "Merged pseudopotential integrals"
...
This reverts commit 5834244b30
2022-02-23 18:27:10 +01:00
5834244b30
Merged pseudopotential integrals
2022-02-23 16:11:06 +01:00
707a07b04a
Merge pull request #84 from TREX-CoE/debian-packaging
...
Debian packaging
2022-02-17 15:51:51 +01:00
28f2788ffe
Use PACKAGE_VERSION substitution variable
2022-02-17 11:59:20 +01:00
df34fad0cf
Update README
2022-02-16 18:16:19 +01:00
f5b2e98018
Add debuild_from_dist rule
...
This can produce debian packages when executed within the source code distribution, namely within the directory extracted from the `make dist`-produced tarball
2022-02-16 18:02:45 +01:00
bc5abdf16f
Update .gitignore
2022-02-16 18:00:18 +01:00
dda764ded0
add missing rules file
2022-02-16 18:00:00 +01:00
687cad8a5e
Add more build-dependencies
...
Following chroot test with pbuilder
2022-02-16 16:57:29 +01:00
e079829801
modified output of debmake
2022-02-16 16:55:27 +01:00
Evgeny Posenitskiy
9482ff357d
Merge pull request #82 from TREX-CoE/fix-text-compatibility
...
refactor `trexio_text_read_group` set of functions to read data in an arbitrary order
2022-02-16 14:51:14 +01:00
d95e37e6ab
update ChangeLog
2022-02-14 11:16:17 +01:00
68d34a0ace
use built-in trexio_text_free_group function for garbage collection
2022-02-14 10:44:04 +01:00
5eb697abcc
[WIP] refactor read_group set of functions to read data in arbitrary order
...
This fix is required to fix backwards compatibility issue of TEXT back end. In the meantime, the custom garbage collector from generator_tools which was deallocating previously allocated memory (datasets and strings) is no longer valid here since the order of allocation can be atrbitrary. This requires a new custom garbage collector, maybe as a separate functions in TEXT back end
2022-02-07 15:57:38 +01:00
999dd2065a
update documentation of the trexio_open function
2022-02-04 11:21:56 +01:00
q-posev
c9b7273652
Update ChangeLog
2022-01-26 14:00:39 +01:00
q-posev
550cc73603
Fix portability issue with sed on MacOS
2022-01-26 14:00:05 +01:00
213e51f606
Merge pull request #80 from TREX-CoE/add-auto-backend
...
Add auto backend
2022-01-25 17:20:03 +01:00
246847b8d5
Merge branch 'master' into add-auto-backend
2022-01-25 16:24:34 +01:00
bc92e139da
Merge pull request #79 from TREX-CoE/add-unsafe-open-mode
...
Add unsafe open mode
2022-01-25 16:18:23 +01:00
d9309f5ab2
modify some tests to use TREXIO_AUTO back end
2022-01-25 15:00:55 +01:00
a65b22eebb
add TREXIO_AUTO back end for READONLY (r) mode
2022-01-25 14:59:51 +01:00
4e5bb5472a
remove merge leftovers
2022-01-25 13:17:49 +01:00
dcdac7dbf9
add metadata_unsafe attribute to trex.json; write it upon first unsafe trexio_open
2022-01-25 11:13:32 +01:00
8947f6caa7
Merge branch 'master' into add-unsafe-open-mode
2022-01-24 18:25:52 +01:00
Evgeny Posenitskiy
d46d4adab8
Merge pull request #78 from TREX-CoE/add-inquire-functionality
...
Add trexio_info function
2022-01-24 18:21:47 +01:00
6ac4e0c761
add tests for the unsafe mode in the Python API
2022-01-24 16:29:40 +01:00
82e7cd058b
add overwriting functionality for unsafe mode [HDF5]
2022-01-24 16:15:31 +01:00
f68a59417e
add overwriting functionality for unsafe mode [TEXT]
2022-01-24 16:13:27 +01:00
179e0c8dfc
document the HDF5 issue with releasing the free space
...
suggest using h5repack after each deletion to get the file size right
2022-01-24 11:52:25 +01:00
7ba6924a8a
add unit tests for delete_group functionality
2022-01-24 10:12:44 +01:00
8c157454d3
[WIP] add delete_group functions to the generator
2022-01-24 10:10:45 +01:00
6fe5a1eaa7
[WIP] add delete_group functions and unsafe trexio_open mode
2022-01-24 10:10:16 +01:00
Evgeny Posenitskiy
f3d17da7b8
Merge branch 'master' into add-inquire-functionality
2022-01-21 12:33:32 +01:00
Evgeny Posenitskiy
ba2e0691ba
Merge pull request #77 from TREX-CoE/iso_fortran_env
...
Using ISO_C_BINDING types in trexio_f.f90
2022-01-21 12:32:14 +01:00
734f813544
remove C-kind integer types for TREXIO_VERSION-s in Fortran
2022-01-21 12:28:15 +01:00
3e65a74676
better documentation for trexio_inquire function
2022-01-21 10:07:36 +01:00
2a9cfb3fa4
[CMake] add minor support for pthreads and stdint
2022-01-20 17:32:01 +01:00
5db1de3d3c
add GIT_HASH and TREXIO_USER_NAME variables to CMake
2022-01-20 14:56:10 +01:00
